6-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carbonitrile

• ChemBase ID: 856584
• Molecular Formular: C21H20F2N4
• Molecular Mass: 366.4071064
• Monoisotopic Mass: 366.1656031
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)c1ncc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(nc1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H20F2N4/c22-17-3-1-2-15(19(17)23)16-12-27(18-5-4-13(10-24)11-25-18)20-14-6-8-26(9-7-14)21(16)20/h1-5,11,14,16,20-21H,6-9,12H2/t16-,20-,21-/m1/s1
• InChIKey: KXYDNMJLYZENBK-MAODMQOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carbonitrile
• Synonyms: 6-[(2R*,3S*,6R*)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3739114
• LogD (pH = 7.4): 3.0736024
• Log P: 3.5365531
• Molar Refractivity: 99.8459 cm^3
• Polarizability: 37.167934 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.56
• LOG S: -4.17
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 2